4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C18H12ClNO2 — CID 44563971

IUPAC4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C3c4ccccc4C(c4ccc(Cl)cc43)C12
InChIInChI=1S/C18H12ClNO2/c19-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13(11)15-16(14)18(22)20-17(15)21/h1-7,13-16H,(H,20,21,22)
InChIKeyUKJJKBLWMYINRP-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.82
Rot. Bonds

About 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 44563971) has the molecular formula C18H12ClNO2 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID44563971
Molecular FormulaC18H12ClNO2
Molecular Weight309.75 g/mol
Exact Mass309.06
IUPAC Name4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C3c4ccccc4C(c4ccc(Cl)cc43)C12
InChIInChI=1S/C18H12ClNO2/c19-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13(11)15-16(14)18(22)20-17(15)21/h1-7,13-16H,(H,20,21,22)
InChIKeyUKJJKBLWMYINRP-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 44563971) is 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is O=C1NC(=O)C2C3c4ccccc4C(c4ccc(Cl)cc43)C12.
What is the InChIKey of 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is UKJJKBLWMYINRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO2/c19-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13(11)15-16(14)18(22)20-17(15)21/h1-7,13-16H,(H,20,21,22).
What are the key properties of 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 309.75 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 44563971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).